Marvin  03301123482D          

 16 16  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:15714

> <NAME>
trans-sinapic acid

> <DEFINITION>
A sinapic acid in which the double bond has trans-configuration.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45676; CHEBI:9152; CHEBI:26681

> <SYNONYM>
sinapinic acid; SINAPINATE; sinapic acid; (E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid

> <IUPAC_NAME>
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid; (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid

> <FORMULA>
C11H12O5

> <MASS>
224.21000

> <MONOISOTOPIC_MASS>
224.06847

> <CHARGE>
0

> <SMILES>
COc1cc(cc(OC)c1O)\C=C\C(O)=O

> <INCHI>
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

> <INCHIKEY>
PCMORTLOPMLEFB-ONEGZZNKSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2699118

> <CAS_REGISTRY_NUMBER>
7362-37-0

> <REAXYS_REGISTRY_NUMBER>
2699118

> <CHEMIDPLUS>
7362-37-0

> <DRUGBANK_ACCESSION>
DB08587

> <KEGG_COMPOUND_ACCESSION>
C00482

> <KNAPSACK_ACCESSION>
C00002776

> <PDBECHEM_ACCESSION>
SXX

> <WIKIPEDIA_ACCESSION>
Sinapinic_acid

$$$$